4-(5-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}pyridin-2-yl)morpholine

• ChemBase编号: 703622
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2n(c3cnc(N4CCOCC4)cc3)ccn2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1c1ccc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C19H24N6O/c1-14(2)11-15-12-17(23-22-15)19-20-5-6-25(19)16-3-4-18(21-13-16)24-7-9-26-10-8-24/h3-6,12-14H,7-11H2,1-2H3,(H,22,23)
• InChIKey: KRENEFJPBCOWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}pyridin-2-yl)morpholine
• IUPAC传统名: 4-(5-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]imidazol-1-yl}pyridin-2-yl)morpholine
• 别名: 4-{5-[2-(5-isobutyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]pyridin-2-yl}morpholine

理论计算性质

JChem

• Acid pKa: 13.711998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4884403
• LogD (pH = 7.4): 3.1504023
• Log P: 3.1712148
• 摩尔折射率: 122.9064 cm^3
• 极化性: 39.354942 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.84
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5